Niniejszy raport przedstawia analizę danych w języku R. Zestaw danych, pochodzący z Protein Data Bank, dotyczy ligandów. Po wstępnym przetworzeniu danych pokazano rozkład liczby atomów i elektronów, ligandy o największej niezgodności liczby atomów i elektronów, czy korelację między niektórymi zmiennymi. Raport zakończony jest stworzeniem klasyfikatora, który na podstawie pozostałych parametrów próbuje przewidzieć nazwę ligandu.
library(data.table)
library(dplyr)
library(DT)
library(tidyr)
library(ggplot2)
library(plotly)
library(knitr)
library(reshape2)
library(kableExtra)
library(caret)
library(party)
opts_chunk$set(message = FALSE, warning = FALSE)
set.seed(123)
data <- fread("all_summary.csv", nrows = 300000)
to_remove <- c("UNK", "UNX", "UNL", "DUM", "N", "BLOB", "ALA", "ARG", "ASN", "ASP", "CYS", "GLN", "GLU", "GLY", "HIS", "ILE", "LEU", "LYS", "MET", "MSE", "PHE", "PRO", "SEC", "SER", "THR", "TRP", "TYR", "VAL", "DA", "DG", "DT", "DC", "DU", "A", "G", "T", "C", "U", "HOH", "H20", "WAT")
data_cleared <- data %>% select(-(blob_coverage:pdb_code), -(res_id:local_res_atom_count), -(local_res_atom_non_h_occupancy_sum), -(local_res_atom_non_h_electron_occupancy_sum:local_res_atom_S_count), -(dict_atom_C_count:skeleton_periphery), -(local_max_over_std), -(local_cut_by_mainchain_volume:local_near_cut_count_N), -(fo_col:resolution_max_limit), -(part_step_FoFc_std_min:part_step_FoFc_std_step)) %>%
filter(res_name != to_remove)
Powyższy kod usuwa wiersze z podanymi wartościami res_name oraz kolumny, które są nieopisane, niewykorzystywane do klasyfikacji lub zawierające dużo brakujących wartości.
data_final <- drop_na(data_cleared)
Rozmiar zbioru to: 268725, 336. Poniżej przedstawiona jest tabela zawierająca podstawowe statystyki.
dim(data_final)
## [1] 268725 336
knitr::kable(summary(data_final, digits = 2)) %>%
kable_styling(full_width = F) %>%
scroll_box(width = "100%")
| res_name | local_res_atom_non_h_count | local_res_atom_non_h_electron_sum | dict_atom_non_h_count | dict_atom_non_h_electron_sum | local_volume | local_electrons | local_mean | local_std | local_min | local_max | local_skewness | part_00_shape_segments_count | part_00_density_segments_count | part_00_volume | part_00_electrons | part_00_mean | part_00_std | part_00_max | part_00_max_over_std | part_00_skewness | part_00_parts | part_00_shape_O3 | part_00_shape_O4 | part_00_shape_O5 | part_00_shape_FL | part_00_shape_O3_norm | part_00_shape_O4_norm | part_00_shape_O5_norm | part_00_shape_FL_norm | part_00_shape_I1 | part_00_shape_I2 | part_00_shape_I3 | part_00_shape_I4 | part_00_shape_I5 | part_00_shape_I6 | part_00_shape_I1_norm | part_00_shape_I2_norm | part_00_shape_I3_norm | part_00_shape_I4_norm | part_00_shape_I5_norm | part_00_shape_I6_norm | part_00_shape_M000 | part_00_shape_CI | part_00_shape_E3_E1 | part_00_shape_E2_E1 | part_00_shape_E3_E2 | part_00_shape_sqrt_E1 | part_00_shape_sqrt_E2 | part_00_shape_sqrt_E3 | part_00_density_O3 | part_00_density_O4 | part_00_density_O5 | part_00_density_FL | part_00_density_O3_norm | part_00_density_O4_norm | part_00_density_O5_norm | part_00_density_FL_norm | part_00_density_I1 | part_00_density_I2 | part_00_density_I3 | part_00_density_I4 | part_00_density_I5 | part_00_density_I6 | part_00_density_I1_norm | part_00_density_I2_norm | part_00_density_I3_norm | part_00_density_I4_norm | part_00_density_I5_norm | part_00_density_I6_norm | part_00_density_M000 | part_00_density_CI | part_00_density_E3_E1 | part_00_density_E2_E1 | part_00_density_E3_E2 | part_00_density_sqrt_E1 | part_00_density_sqrt_E2 | part_00_density_sqrt_E3 | part_00_shape_Z_7_3 | part_00_shape_Z_0_0 | part_00_shape_Z_7_0 | part_00_shape_Z_7_1 | part_00_shape_Z_3_0 | part_00_shape_Z_5_2 | part_00_shape_Z_6_1 | part_00_shape_Z_3_1 | part_00_shape_Z_6_0 | part_00_shape_Z_2_1 | part_00_shape_Z_6_3 | part_00_shape_Z_2_0 | part_00_shape_Z_6_2 | part_00_shape_Z_5_0 | part_00_shape_Z_5_1 | part_00_shape_Z_4_2 | part_00_shape_Z_1_0 | part_00_shape_Z_4_1 | part_00_shape_Z_7_2 | part_00_shape_Z_4_0 | part_00_density_Z_7_3 | part_00_density_Z_0_0 | part_00_density_Z_7_0 | part_00_density_Z_7_1 | part_00_density_Z_3_0 | part_00_density_Z_5_2 | part_00_density_Z_6_1 | part_00_density_Z_3_1 | part_00_density_Z_6_0 | part_00_density_Z_2_1 | part_00_density_Z_6_3 | part_00_density_Z_2_0 | part_00_density_Z_6_2 | part_00_density_Z_5_0 | part_00_density_Z_5_1 | part_00_density_Z_4_2 | part_00_density_Z_1_0 | part_00_density_Z_4_1 | part_00_density_Z_7_2 | part_00_density_Z_4_0 | part_01_shape_segments_count | part_01_density_segments_count | part_01_volume | part_01_electrons | part_01_mean | part_01_std | part_01_max | part_01_max_over_std | part_01_skewness | part_01_parts | part_01_shape_O3 | part_01_shape_O4 | part_01_shape_O5 | part_01_shape_FL | part_01_shape_O3_norm | part_01_shape_O4_norm | part_01_shape_O5_norm | part_01_shape_FL_norm | part_01_shape_I1 | part_01_shape_I2 | part_01_shape_I3 | part_01_shape_I4 | part_01_shape_I5 | part_01_shape_I6 | part_01_shape_I1_norm | part_01_shape_I2_norm | part_01_shape_I3_norm | part_01_shape_I4_norm | part_01_shape_I5_norm | part_01_shape_I6_norm | part_01_shape_M000 | part_01_shape_CI | part_01_shape_E3_E1 | part_01_shape_E2_E1 | part_01_shape_E3_E2 | part_01_shape_sqrt_E1 | part_01_shape_sqrt_E2 | part_01_shape_sqrt_E3 | part_01_density_O3 | part_01_density_O4 | part_01_density_O5 | part_01_density_FL | part_01_density_O3_norm | part_01_density_O4_norm | part_01_density_O5_norm | part_01_density_FL_norm | part_01_density_I1 | part_01_density_I2 | part_01_density_I3 | part_01_density_I4 | part_01_density_I5 | part_01_density_I6 | part_01_density_I1_norm | part_01_density_I2_norm | part_01_density_I3_norm | part_01_density_I4_norm | part_01_density_I5_norm | part_01_density_I6_norm | part_01_density_M000 | part_01_density_CI | part_01_density_E3_E1 | part_01_density_E2_E1 | part_01_density_E3_E2 | part_01_density_sqrt_E1 | part_01_density_sqrt_E2 | part_01_density_sqrt_E3 | part_01_shape_Z_7_3 | part_01_shape_Z_0_0 | part_01_shape_Z_7_0 | part_01_shape_Z_7_1 | part_01_shape_Z_3_0 | part_01_shape_Z_5_2 | part_01_shape_Z_6_1 | part_01_shape_Z_3_1 | part_01_shape_Z_6_0 | part_01_shape_Z_2_1 | part_01_shape_Z_6_3 | part_01_shape_Z_2_0 | part_01_shape_Z_6_2 | part_01_shape_Z_5_0 | part_01_shape_Z_5_1 | part_01_shape_Z_4_2 | part_01_shape_Z_1_0 | part_01_shape_Z_4_1 | part_01_shape_Z_7_2 | part_01_shape_Z_4_0 | part_01_density_Z_7_3 | part_01_density_Z_0_0 | part_01_density_Z_7_0 | part_01_density_Z_7_1 | part_01_density_Z_3_0 | part_01_density_Z_5_2 | part_01_density_Z_6_1 | part_01_density_Z_3_1 | part_01_density_Z_6_0 | part_01_density_Z_2_1 | part_01_density_Z_6_3 | part_01_density_Z_2_0 | part_01_density_Z_6_2 | part_01_density_Z_5_0 | part_01_density_Z_5_1 | part_01_density_Z_4_2 | part_01_density_Z_1_0 | part_01_density_Z_4_1 | part_01_density_Z_7_2 | part_01_density_Z_4_0 | part_02_shape_segments_count | part_02_density_segments_count | part_02_volume | part_02_electrons | part_02_mean | part_02_std | part_02_max | part_02_max_over_std | part_02_skewness | part_02_parts | part_02_shape_O3 | part_02_shape_O4 | part_02_shape_O5 | part_02_shape_FL | part_02_shape_O3_norm | part_02_shape_O4_norm | part_02_shape_O5_norm | part_02_shape_FL_norm | part_02_shape_I1 | part_02_shape_I2 | part_02_shape_I3 | part_02_shape_I4 | part_02_shape_I5 | part_02_shape_I6 | part_02_shape_I1_norm | part_02_shape_I2_norm | part_02_shape_I3_norm | part_02_shape_I4_norm | part_02_shape_I5_norm | part_02_shape_I6_norm | part_02_shape_M000 | part_02_shape_CI | part_02_shape_E3_E1 | part_02_shape_E2_E1 | part_02_shape_E3_E2 | part_02_shape_sqrt_E1 | part_02_shape_sqrt_E2 | part_02_shape_sqrt_E3 | part_02_density_O3 | part_02_density_O4 | part_02_density_O5 | part_02_density_FL | part_02_density_O3_norm | part_02_density_O4_norm | part_02_density_O5_norm | part_02_density_FL_norm | part_02_density_I1 | part_02_density_I2 | part_02_density_I3 | part_02_density_I4 | part_02_density_I5 | part_02_density_I6 | part_02_density_I1_norm | part_02_density_I2_norm | part_02_density_I3_norm | part_02_density_I4_norm | part_02_density_I5_norm | part_02_density_I6_norm | part_02_density_M000 | part_02_density_CI | part_02_density_E3_E1 | part_02_density_E2_E1 | part_02_density_E3_E2 | part_02_density_sqrt_E1 | part_02_density_sqrt_E2 | part_02_density_sqrt_E3 | part_02_shape_Z_7_3 | part_02_shape_Z_0_0 | part_02_shape_Z_7_0 | part_02_shape_Z_7_1 | part_02_shape_Z_3_0 | part_02_shape_Z_5_2 | part_02_shape_Z_6_1 | part_02_shape_Z_3_1 | part_02_shape_Z_6_0 | part_02_shape_Z_2_1 | part_02_shape_Z_6_3 | part_02_shape_Z_2_0 | part_02_shape_Z_6_2 | part_02_shape_Z_5_0 | part_02_shape_Z_5_1 | part_02_shape_Z_4_2 | part_02_shape_Z_1_0 | part_02_shape_Z_4_1 | part_02_shape_Z_7_2 | part_02_shape_Z_4_0 | part_02_density_Z_7_3 | part_02_density_Z_0_0 | part_02_density_Z_7_0 | part_02_density_Z_7_1 | part_02_density_Z_3_0 | part_02_density_Z_5_2 | part_02_density_Z_6_1 | part_02_density_Z_3_1 | part_02_density_Z_6_0 | part_02_density_Z_2_1 | part_02_density_Z_6_3 | part_02_density_Z_2_0 | part_02_density_Z_6_2 | part_02_density_Z_5_0 | part_02_density_Z_5_1 | part_02_density_Z_4_2 | part_02_density_Z_1_0 | part_02_density_Z_4_1 | part_02_density_Z_7_2 | part_02_density_Z_4_0 | resolution | FoFc_mean |
| FoFc_square_std |
|
| |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Length:268725 | Min. : 1 | Min. : 3 | Min. : 1 | Min. : 3 | Min. : 93 | Min. : 0.18 | Min. :0.00063 | Min. :0.0047 | Min. :0 | Min. : 0.04 | Min. :0.0092 | Min. : 1 | Min. : 1 | Min. : 0.82 | Min. : 0.18 | Min. :0.032 | Min. :0.003 | Min. : 0.04 | Min. : 3.8 | Min. :0.0023 | Min. : 1.0 | Min. :7.1e+02 | Min. :1.4e+05 | Min. :8.1e+06 | Min. :2.0e+04 | Min. : 0.23 | Min. :0.018 | Min. :0.00045 | Min. :0.0e+00 | Min. :7.0e+03 | Min. :9.0e+06 | Min. :1.7e+07 | Min. :8.4e+03 | Min. :6.0e+00 | Min. :2.2e+06 | Min. :6.4e-02 | Min. :1.1e-03 | Min. : 0 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. : 102 | Min. :-1.3e+02 | Min. :0.00009 | Min. :0.00018 | Min. :0.011 | Min. : 1.9 | Min. : 1.3 | Min. : 0.85 | Min. :3.1e+02 | Min. :3.1e+04 | Min. :9.2e+05 | Min. :3.5e+03 | Min. : 0.036 | Min. :0.00042 | Min. :1.7e-06 | Min. :0.0e+00 | Min. :4.2e+03 | Min. :4.6e+06 | Min. :3.8e+06 | Min. :1.4e+03 | Min. :2.0e+00 | Min. :4.4e+05 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. : 23 | Min. :-1.6e+02 | Min. :8.1e-05 | Min. :0.00016 | Min. :0.013 | Min. : 1.5 | Min. : 1.2 | Min. : 0.83 | Min. : 7.4 | Min. : 4.9 | Min. : 0.85 | Min. : 3.7 | Min. : 0.85 | Min. : 5.5 | Min. : 2.2 | Min. : 3.2 | Min. : 0.024 | Min. : 2.7 | Min. : 5.5 | Min. : 1.3 | Min. : 4 | Min. : 0.88 | Min. : 3.9 | Min. : 5.2 | Min. :0.74 | Min. : 3.3 | Min. : 6.4 | Min. : 0.03 | Min. : 5.8 | Min. : 2.3 | Min. : 0.98 | Min. : 3.1 | Min. : 0.71 | Min. : 3.9 | Min. : 1.3 | Min. : 2.0 | Min. :7.1e-03 | Min. : 2.9 | Min. : 2.2 | Min. : 2.4 | Min. : 1.8 | Min. : 0.87 | Min. : 3.1 | Min. : 2 | Min. :0.68 | Min. : 0.92 | Min. : 5.1 | Min. :7.4e-03 | Min. : 1 | Min. : 1 | Min. : 0.54 | Min. : 0.096 | Min. :0.036 | Min. :0.0017 | Min. : 0.04 | Min. : 3.8 | Min. :0.0011 | Min. : 1.0 | Min. :3.0e+02 | Min. :2.6e+04 | Min. :6.9e+05 | Min. :2.4e+03 | Min. : 0.23 | Min. : 0.018 | Min. :0.00045 | Min. :0.0e+00 | Min. :1.7e+03 | Min. :5.9e+05 | Min. :1.0e+06 | Min. :1.0e+03 | Min. :3.0e+00 | Min. :2.2e+05 | Min. :6.3e-02 | Min. :1.1e-03 | Min. : 0 | Min. :0.0e+00 | Min. : 0.000 | Min. :0.0e+00 | Min. : 67 | Min. :-1.4e+02 | Min. :7.3e-05 | Min. :0.00015 | Min. :0.012 | Min. : 1.4 | Min. : 0.96 | Min. : 0.69 | Min. :1.1e+02 | Min. :3.9e+03 | Min. :4.1e+04 | Min. :4.4e+02 | Min. : 0.035 | Min. :4.2e-04 | Min. :1.6e-06 | Min. :0.0e+00 | Min. :9.2e+02 | Min. :2.2e+05 | Min. :1.8e+05 | Min. :2.1e+02 | Min. :1.0e+00 | Min. :3.4e+04 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. : 12 | Min. :-1.6e+02 | Min. :6.7e-05 | Min. :0.00013 | Min. :0.012 | Min. : 1.4 | Min. : 0.94 | Min. : 0.69 | Min. : 6.2 | Min. : 4 | Min. : 0.71 | Min. : 3.9 | Min. : 0.63 | Min. : 4.6 | Min. : 1.3 | Min. : 3.1 | Min. : 0.018 | Min. : 3.1 | Min. : 4.2 | Min. : 0.37 | Min. : 3.1 | Min. : 0.94 | Min. : 3.2 | Min. : 3.6 | Min. :0.7 | Min. : 2 | Min. : 5 | Min. : 0.021 | Min. : 5.0 | Min. : 1.7 | Min. : 1.3 | Min. : 3.1 | Min. : 0.44 | Min. : 3.7 | Min. : 0.74 | Min. : 2.4 | Min. : 0.012 | Min. : 1.6 | Min. : 1.5 | Min. : 0.75 | Min. : 1.1 | Min. : 0.9 | Min. : 2.3 | Min. : 1.6 | Min. :0.62 | Min. : 1 | Min. : 4.4 | Min. :5.1e-03 | Min. : 0 | Min. : 0 | Min. : 0.26 | Min. : 0.028 | Min. :0.039 | Min. :0.00025 | Min. : 0.04 | Min. : 3.8 | Min. :0.00017 | Min. : 1.0 | Min. :7.2e+01 | Min. :1.7e+03 | Min. :1.2e+04 | Min. :-6.1e+01 | Min. : 0.22 | Min. : 0.017 | Min. :0.00037 | Min. :0.0e+00 | Min. :1.9e+02 | Min. :9.3e+03 | Min. :7.1e+03 | Min. :-2.2e+01 | Min. :0.0e+00 | Min. :4.5e+03 | Min. :5.7e-02 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. : 32 | Min. :-1.5e+02 | Min. :3.1e-05 | Min. :4.9e-05 | Min. :0.01 | Min. : 0.87 | Min. : 0.58 | Min. : 0.42 | Min. :1.0e+01 | Min. :2.6e+01 | Min. :2.0e+01 | Min. :-1.5e+01 | Min. : 0.035 | Min. :4.2e-04 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :2.7e+01 | Min. :1.8e+02 | Min. :1.6e+02 | Min. :-6.0e+00 | Min. :0.0e+00 | Min. :8.8e+01 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. :0.0e+00 | Min. : 3.5 | Min. :-1.7e+02 | Min. :3.1e-05 | Min. :4.9e-05 | Min. :0.0099 | Min. : 0.87 | Min. : 0.58 | Min. : 0.42 | Min. : 5.8 | Min. : 2.8 | Min. : 0.91 | Min. : 3.8 | Min. : 0.66 | Min. : 4 | Min. : 0.97 | Min. : 2.6 | Min. :2.4e-03 | Min. : 1.6 | Min. : 3.2 | Min. : 0.061 | Min. : 2.2 | Min. : 0.88 | Min. : 2.7 | Min. : 2.2 | Min. :0.67 | Min. : 0.88 | Min. : 4.9 | Min. :9.5e-03 | Min. : 3.2 | Min. : 0.92 | Min. : 1.2 | Min. : 2.0 | Min. : 0.53 | Min. : 2.3 | Min. : 0.46 | Min. : 2.0 | Min. :5.7e-03 | Min. : 0.78 | Min. : 1.1 | Min. : 0.029 | Min. : 0.82 | Min. : 0.64 | Min. : 1.7 | Min. : 0.78 | Min. :0.61 | Min. : 0.4 | Min. : 2.6 | Min. :6.4e-03 | Min. :0.48 | Min. :-1.1e-07 | Min. :0.010 | Min. :0.0001 | Min. :-7.483 | Min. : 0.048 | |
| Class :character | 1st Qu.: 4 | 1st Qu.: 30 | 1st Qu.: 4 | 1st Qu.: 30 | 1st Qu.: 225 | 1st Qu.: 4.07 | 1st Qu.:0.01322 | 1st Qu.:0.0732 | 1st Qu.:0 | 1st Qu.: 0.61 | 1st Qu.:0.1289 | 1st Qu.: 5 | 1st Qu.: 5 | 1st Qu.: 7.81 | 1st Qu.: 4.05 | 1st Qu.:0.381 | 1st Qu.:0.074 | 1st Qu.: 0.61 | 1st Qu.: 5.6 | 1st Qu.:0.0650 | 1st Qu.: 1.0 | 1st Qu.:3.3e+04 | 1st Qu.:2.8e+08 | 1st Qu.:6.6e+11 | 1st Qu.:1.5e+09 | 1st Qu.: 0.27 | 1st Qu.:0.022 | 1st Qu.:0.00052 | 1st Qu.:6.4e-04 | 1st Qu.:1.6e+06 | 1st Qu.:3.9e+11 | 1st Qu.:8.7e+11 | 1st Qu.:7.8e+08 | 1st Qu.:1.1e+08 | 1st Qu.:2.3e+10 | 1st Qu.:9.8e-02 | 1st Qu.:1.9e-03 | 1st Qu.: 0 | 1st Qu.:3.0e-04 | 1st Qu.:4.0e-05 | 1st Qu.:1.0e-02 | 1st Qu.: 976 | 1st Qu.:-7.8e-01 | 1st Qu.:0.08866 | 1st Qu.:0.21994 | 1st Qu.:0.372 | 1st Qu.: 4.1 | 1st Qu.: 2.7 | 1st Qu.: 2.05 | 1st Qu.:1.6e+04 | 1st Qu.:6.7e+07 | 1st Qu.:7.6e+10 | 1st Qu.:3.1e+08 | 1st Qu.: 0.368 | 1st Qu.:0.03857 | 1st Qu.:1.2e-03 | 1st Qu.:1.8e-03 | 1st Qu.:7.4e+05 | 1st Qu.:8.6e+10 | 1st Qu.:2.0e+11 | 1st Qu.:1.7e+08 | 1st Qu.:3.4e+07 | 1st Qu.:5.4e+09 | 1st Qu.:2.0e-01 | 1st Qu.:7.5e-03 | 1st Qu.:0.0e+00 | 1st Qu.:9.0e-04 | 1st Qu.:2.0e-04 | 1st Qu.:0.0e+00 | 1st Qu.: 506 | 1st Qu.:-8.5e-01 | 1st Qu.:8.5e-02 | 1st Qu.:0.21494 | 1st Qu.:0.371 | 1st Qu.: 3.8 | 1st Qu.: 2.6 | 1st Qu.: 1.96 | 1st Qu.: 16.6 | 1st Qu.: 15.3 | 1st Qu.: 6.59 | 1st Qu.: 10.5 | 1st Qu.: 6.34 | 1st Qu.: 15.8 | 1st Qu.: 12.5 | 1st Qu.: 12.2 | 1st Qu.: 5.774 | 1st Qu.: 20.7 | 1st Qu.: 19.6 | 1st Qu.: 15.4 | 1st Qu.: 17 | 1st Qu.: 5.79 | 1st Qu.: 12.4 | 1st Qu.: 20.3 | 1st Qu.:1.26 | 1st Qu.: 17.0 | 1st Qu.: 14.1 | 1st Qu.: 8.67 | 1st Qu.: 11.4 | 1st Qu.: 11.0 | 1st Qu.: 6.05 | 1st Qu.: 7.8 | 1st Qu.: 4.74 | 1st Qu.: 10.9 | 1st Qu.: 8.3 | 1st Qu.: 8.2 | 1st Qu.:3.9e+00 | 1st Qu.: 15.4 | 1st Qu.: 13.1 | 1st Qu.: 12.0 | 1st Qu.: 11.7 | 1st Qu.: 5.31 | 1st Qu.: 9.0 | 1st Qu.: 16 | 1st Qu.:1.25 | 1st Qu.: 13.84 | 1st Qu.: 10.0 | 1st Qu.:7.9e+00 | 1st Qu.: 3 | 1st Qu.: 3 | 1st Qu.: 5.13 | 1st Qu.: 2.841 | 1st Qu.:0.418 | 1st Qu.:0.0616 | 1st Qu.: 0.61 | 1st Qu.: 5.6 | 1st Qu.:0.0525 | 1st Qu.: 1.0 | 1st Qu.:1.7e+04 | 1st Qu.:7.1e+07 | 1st Qu.:8.2e+10 | 1st Qu.:2.1e+08 | 1st Qu.: 0.26 | 1st Qu.: 0.021 | 1st Qu.:0.00049 | 1st Qu.:4.0e-04 | 1st Qu.:6.2e+05 | 1st Qu.:5.8e+10 | 1st Qu.:1.4e+11 | 1st Qu.:1.0e+08 | 1st Qu.:1.2e+07 | 1st Qu.:4.7e+09 | 1st Qu.:8.8e-02 | 1st Qu.:1.7e-03 | 1st Qu.: 0 | 1st Qu.:2.0e-04 | 1st Qu.: 0.000 | 1st Qu.:1.0e-02 | 1st Qu.: 641 | 1st Qu.:-6.3e-01 | 1st Qu.:8.0e-02 | 1st Qu.:0.20797 | 1st Qu.:0.378 | 1st Qu.: 3.6 | 1st Qu.: 2.35 | 1st Qu.: 1.78 | 1st Qu.:9.3e+03 | 1st Qu.:2.1e+07 | 1st Qu.:1.3e+10 | 1st Qu.:5.2e+07 | 1st Qu.: 0.343 | 1st Qu.:3.4e-02 | 1st Qu.:9.8e-04 | 1st Qu.:1.0e-03 | 1st Qu.:3.3e+05 | 1st Qu.:1.6e+10 | 1st Qu.:3.8e+10 | 1st Qu.:2.7e+07 | 1st Qu.:4.5e+06 | 1st Qu.:1.4e+09 | 1st Qu.:1.7e-01 | 1st Qu.:6.0e-03 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.: 355 | 1st Qu.:-6.7e-01 | 1st Qu.:7.8e-02 | 1st Qu.:0.20445 | 1st Qu.:0.379 | 1st Qu.: 3.4 | 1st Qu.: 2.24 | 1st Qu.: 1.72 | 1st Qu.: 13.1 | 1st Qu.: 12 | 1st Qu.: 6.59 | 1st Qu.: 8.7 | 1st Qu.: 4.93 | 1st Qu.: 12.0 | 1st Qu.: 9.9 | 1st Qu.: 9.6 | 1st Qu.: 4.625 | 1st Qu.: 16.5 | 1st Qu.: 15.3 | 1st Qu.: 11.98 | 1st Qu.: 13.3 | 1st Qu.: 5.41 | 1st Qu.: 9.2 | 1st Qu.: 15.6 | 1st Qu.:1.3 | 1st Qu.: 13 | 1st Qu.: 11 | 1st Qu.: 6.500 | 1st Qu.: 9.8 | 1st Qu.: 9.2 | 1st Qu.: 6.2 | 1st Qu.: 7.5 | 1st Qu.: 4.14 | 1st Qu.: 8.9 | 1st Qu.: 6.43 | 1st Qu.: 6.9 | 1st Qu.: 3.150 | 1st Qu.: 12.8 | 1st Qu.: 10.3 | 1st Qu.: 9.70 | 1st Qu.: 8.9 | 1st Qu.: 5.2 | 1st Qu.: 7.2 | 1st Qu.: 12.1 | 1st Qu.:1.28 | 1st Qu.: 10 | 1st Qu.: 8.6 | 1st Qu.:5.5e+00 | 1st Qu.: 3 | 1st Qu.: 3 | 1st Qu.: 3.10 | 1st Qu.: 1.832 | 1st Qu.:0.453 | 1st Qu.:0.04870 | 1st Qu.: 0.61 | 1st Qu.: 5.6 | 1st Qu.:0.04018 | 1st Qu.: 1.0 | 1st Qu.:7.5e+03 | 1st Qu.:1.3e+07 | 1st Qu.:6.5e+09 | 1st Qu.: 1.4e+07 | 1st Qu.: 0.25 | 1st Qu.: 0.020 | 1st Qu.:0.00047 | 1st Qu.:0.0e+00 | 1st Qu.:1.8e+05 | 1st Qu.:5.2e+09 | 1st Qu.:1.1e+10 | 1st Qu.: 6.5e+06 | 1st Qu.:5.9e+05 | 1st Qu.:5.9e+08 | 1st Qu.:8.1e-02 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.: 387 | 1st Qu.:-4.5e-01 | 1st Qu.:7.7e-02 | 1st Qu.:2.1e-01 | 1st Qu.:0.40 | 1st Qu.: 2.94 | 1st Qu.: 1.95 | 1st Qu.: 1.51 | 1st Qu.:4.4e+03 | 1st Qu.:4.4e+06 | 1st Qu.:1.3e+09 | 1st Qu.: 4.5e+06 | 1st Qu.: 0.318 | 1st Qu.:3.0e-02 | 1st Qu.:8.2e-04 | 1st Qu.:0.0e+00 | 1st Qu.:1.1e+05 | 1st Qu.:1.7e+09 | 1st Qu.:3.7e+09 | 1st Qu.: 2.2e+06 | 1st Qu.:3.0e+05 | 1st Qu.:2.0e+08 | 1st Qu.:1.4e-01 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.:0.0e+00 | 1st Qu.: 229.0 | 1st Qu.:-4.7e-01 | 1st Qu.:7.6e-02 | 1st Qu.:2.0e-01 | 1st Qu.:0.4007 | 1st Qu.: 2.79 | 1st Qu.: 1.88 | 1st Qu.: 1.47 | 1st Qu.: 10.9 | 1st Qu.: 9.6 | 1st Qu.: 6.77 | 1st Qu.: 8.4 | 1st Qu.: 4.42 | 1st Qu.: 9 | 1st Qu.: 7.18 | 1st Qu.: 7.1 | 1st Qu.:3.4e+00 | 1st Qu.: 12.4 | 1st Qu.: 11.0 | 1st Qu.: 8.760 | 1st Qu.: 9.4 | 1st Qu.: 5.51 | 1st Qu.: 7.4 | 1st Qu.: 11.3 | 1st Qu.:1.34 | 1st Qu.: 8.90 | 1st Qu.: 9.7 | 1st Qu.:4.6e+00 | 1st Qu.: 9.3 | 1st Qu.: 7.39 | 1st Qu.: 6.5 | 1st Qu.: 7.7 | 1st Qu.: 4.13 | 1st Qu.: 7.7 | 1st Qu.: 5.02 | 1st Qu.: 5.8 | 1st Qu.:2.4e+00 | 1st Qu.: 10.11 | 1st Qu.: 7.7 | 1st Qu.: 7.401 | 1st Qu.: 6.60 | 1st Qu.: 5.36 | 1st Qu.: 6.7 | 1st Qu.: 8.40 | 1st Qu.:1.33 | 1st Qu.: 6.8 | 1st Qu.: 8.6 | 1st Qu.:3.3e+00 | 1st Qu.:1.80 | 1st Qu.:-4.6e-11 | 1st Qu.:0.092 | 1st Qu.:0.0085 | 1st Qu.:-0.857 | 1st Qu.: 1.186 | |
| Mode :character | Median : 6 | Median : 48 | Median : 6 | Median : 48 | Median : 364 | Median : 8.61 | Median :0.01961 | Median :0.1030 | Median :0 | Median : 0.94 | Median :0.1821 | Median : 26 | Median : 26 | Median : 15.41 | Median : 8.53 | Median :0.532 | Median :0.131 | Median : 0.94 | Median : 7.6 | Median :0.1211 | Median : 1.0 | Median :1.1e+05 | Median :3.0e+09 | Median :2.3e+13 | Median :5.5e+10 | Median : 0.38 | Median :0.034 | Median :0.00079 | Median :5.7e-03 | Median :9.5e+06 | Median :1.3e+13 | Median :3.7e+13 | Median :3.1e+10 | Median :9.5e+09 | Median :4.7e+11 | Median :2.3e-01 | Median :6.8e-03 | Median : 0 | Median :3.2e-03 | Median :1.1e-03 | Median :4.0e-02 | Median : 1926 | Median : 2.1e-04 | Median :0.17421 | Median :0.39055 | Median :0.577 | Median : 6.0 | Median : 3.6 | Median : 2.67 | Median :5.4e+04 | Median :7.3e+08 | Median :2.7e+12 | Median :1.3e+10 | Median : 0.586 | Median :0.08264 | Median :2.9e-03 | Median :1.8e-02 | Median :4.2e+06 | Median :2.6e+12 | Median :7.4e+12 | Median :7.7e+09 | Median :3.1e+09 | Median :1.0e+11 | Median :5.4e-01 | Median :4.0e-02 | Median :0.0e+00 | Median :1.1e-02 | Median :4.6e-03 | Median :0.0e+00 | Median : 1066 | Median : 1.1e-04 | Median :1.7e-01 | Median :0.39101 | Median :0.581 | Median : 5.7 | Median : 3.4 | Median : 2.51 | Median : 28.1 | Median : 21.4 | Median : 10.72 | Median : 18.7 | Median : 11.25 | Median : 26.0 | Median : 22.0 | Median : 19.0 | Median : 10.389 | Median : 29.9 | Median : 32.9 | Median : 22.8 | Median : 29 | Median : 12.95 | Median : 21.6 | Median : 32.9 | Median :1.40 | Median : 28.3 | Median : 24.7 | Median : 15.73 | Median : 20.8 | Median : 16.0 | Median : 9.26 | Median : 15.0 | Median : 8.27 | Median : 18.9 | Median : 18.4 | Median : 13.2 | Median :8.8e+00 | Median : 22.5 | Median : 25.1 | Median : 17.9 | Median : 23.2 | Median : 10.48 | Median : 16.3 | Median : 25 | Median :1.38 | Median : 22.15 | Median : 18.8 | Median :1.4e+01 | Median : 17 | Median : 17 | Median : 11.35 | Median : 6.868 | Median :0.582 | Median :0.1181 | Median : 0.94 | Median : 7.6 | Median :0.1070 | Median : 1.0 | Median :6.6e+04 | Median :1.1e+09 | Median :4.9e+12 | Median :1.5e+10 | Median : 0.37 | Median : 0.032 | Median :0.00073 | Median :5.0e-03 | Median :4.6e+06 | Median :3.1e+12 | Median :8.7e+12 | Median :8.2e+09 | Median :2.4e+09 | Median :1.4e+11 | Median :2.2e-01 | Median :6.0e-03 | Median : 0 | Median :2.9e-03 | Median : 0.001 | Median :4.0e-02 | Median : 1419 | Median : 8.0e-05 | Median :1.8e-01 | Median :0.39537 | Median :0.597 | Median : 5.4 | Median : 3.25 | Median : 2.42 | Median :3.7e+04 | Median :3.4e+08 | Median :8.4e+11 | Median :4.0e+09 | Median : 0.553 | Median :7.4e-02 | Median :2.6e-03 | Median :1.3e-02 | Median :2.4e+06 | Median :8.3e+11 | Median :2.2e+12 | Median :2.4e+09 | Median :9.5e+08 | Median :3.9e+10 | Median :4.8e-01 | Median :3.2e-02 | Median :0.0e+00 | Median :8.0e-03 | Median :3.0e-03 | Median :0.0e+00 | Median : 859 | Median : 3.0e-05 | Median :1.8e-01 | Median :0.39667 | Median :0.600 | Median : 5.1 | Median : 3.04 | Median : 2.29 | Median : 23.0 | Median : 18 | Median : 8.94 | Median : 15.1 | Median : 9.48 | Median : 21.5 | Median : 17.8 | Median : 16.1 | Median : 8.631 | Median : 25.1 | Median : 26.9 | Median : 18.90 | Median : 23.8 | Median : 10.47 | Median : 17.5 | Median : 26.9 | Median :1.5 | Median : 23 | Median : 20 | Median : 12.364 | Median : 17.6 | Median : 14.3 | Median : 7.8 | Median : 12.4 | Median : 7.29 | Median : 16.2 | Median : 14.93 | Median : 11.7 | Median : 6.802 | Median : 20.0 | Median : 21.1 | Median : 15.62 | Median : 19.2 | Median : 8.8 | Median : 13.7 | Median : 21.4 | Median :1.47 | Median : 19 | Median : 15.6 | Median :1.1e+01 | Median : 10 | Median : 10 | Median : 8.28 | Median : 5.415 | Median :0.631 | Median :0.10491 | Median : 0.94 | Median : 7.6 | Median :0.09301 | Median : 1.0 | Median :3.9e+04 | Median :3.8e+08 | Median :1.0e+12 | Median : 3.1e+09 | Median : 0.33 | Median : 0.027 | Median :0.00061 | Median :3.0e-03 | Median :2.1e+06 | Median :6.8e+11 | Median :1.8e+12 | Median : 1.7e+09 | Median :3.4e+08 | Median :3.7e+10 | Median :1.7e-01 | Median :0.0e+00 | Median :0.0e+00 | Median :1.0e-03 | Median :0.0e+00 | Median :0.0e+00 | Median : 1035 | Median : 5.0e-05 | Median :2.0e-01 | Median :4.2e-01 | Median :0.62 | Median : 4.62 | Median : 2.89 | Median : 2.19 | Median :2.4e+04 | Median :1.4e+08 | Median :2.3e+11 | Median : 1.0e+09 | Median : 0.502 | Median :6.4e-02 | Median :2.2e-03 | Median :1.0e-02 | Median :1.3e+06 | Median :2.4e+11 | Median :6.0e+11 | Median : 5.8e+08 | Median :1.6e+08 | Median :1.4e+10 | Median :3.8e-01 | Median :0.0e+00 | Median :0.0e+00 | Median :0.0e+00 | Median :0.0e+00 | Median :0.0e+00 | Median : 676.9 | Median : 1.0e-05 | Median :2.1e-01 | Median :4.2e-01 | Median :0.6239 | Median : 4.33 | Median : 2.72 | Median : 2.08 | Median : 18.2 | Median : 15.7 | Median : 8.40 | Median : 12.0 | Median : 7.46 | Median : 17 | Median : 14.03 | Median : 13.4 | Median :6.9e+00 | Median : 20.8 | Median : 21.4 | Median : 15.390 | Median : 18.7 | Median : 7.76 | Median : 13.7 | Median : 21.3 | Median :1.59 | Median : 17.66 | Median : 15.6 | Median :9.4e+00 | Median : 14.2 | Median : 12.71 | Median : 8.0 | Median : 10.2 | Median : 6.11 | Median : 13.4 | Median : 11.06 | Median : 10.2 | Median :5.1e+00 | Median : 17.45 | Median : 16.6 | Median : 13.383 | Median : 14.85 | Median : 7.34 | Median : 11.1 | Median : 17.77 | Median :1.59 | Median : 15.4 | Median : 12.5 | Median :8.8e+00 | Median :2.05 | Median : 9.2e-13 | Median :0.124 | Median :0.0154 | Median :-0.675 | Median : 1.903 | |
| NA | Mean : 13 | Mean : 97 | Mean : 13 | Mean : 100 | Mean : 897 | Mean : 18.78 | Mean :0.02477 | Mean :0.1282 | Mean :0 | Mean : 1.42 | Mean :0.2326 | Mean : 355 | Mean : 355 | Mean : 34.68 | Mean : 18.57 | Mean :0.621 | Mean :0.223 | Mean : 1.42 | Mean : 10.2 | Mean :0.2298 | Mean : 1.1 | Mean :1.8e+06 | Mean :1.2e+13 | Mean :2.3e+20 | Mean :4.8e+16 | Mean : 0.49 | Mean :0.062 | Mean :0.00203 | Mean :5.7e-02 | Mean :3.6e+09 | Mean :2.2e+20 | Mean :1.6e+23 | Mean :3.1e+16 | Mean :1.9e+16 | Mean :2.5e+18 | Mean :5.5e-01 | Mean :9.1e-02 | Mean : 22 | Mean :3.9e-02 | Mean :2.6e-02 | Mean :7.4e-01 | Mean : 4335 | Mean : 4.7e-02 | Mean :0.24863 | Mean :0.43057 | Mean :0.557 | Mean : 8.2 | Mean : 4.6 | Mean : 3.03 | Mean :8.5e+05 | Mean :1.5e+12 | Mean :1.7e+18 | Mean :2.7e+15 | Mean : 0.730 | Mean :0.14206 | Mean :7.4e-03 | Mean :2.8e-01 | Mean :1.1e+09 | Mean :8.4e+18 | Mean :1.1e+21 | Mean :1.7e+15 | Mean :1.0e+15 | Mean :3.2e+16 | Mean :1.8e+00 | Mean :6.9e-01 | Mean :2.1e+04 | Mean :2.1e-01 | Mean :1.7e-01 | Mean :7.3e+01 | Mean : 2321 | Mean : 4.8e-02 | Mean :2.5e-01 | Mean :0.43089 | Mean :0.559 | Mean : 7.9 | Mean : 4.3 | Mean : 2.86 | Mean : 42.4 | Mean : 27.1 | Mean : 17.89 | Mean : 29.1 | Mean : 15.56 | Mean : 36.2 | Mean : 32.7 | Mean : 25.2 | Mean : 15.317 | Mean : 39.6 | Mean : 48.1 | Mean : 29.1 | Mean : 43 | Mean : 18.88 | Mean : 29.9 | Mean : 45.2 | Mean :1.42 | Mean : 38.9 | Mean : 37.7 | Mean : 21.21 | Mean : 31.5 | Mean : 19.9 | Mean : 15.38 | Mean : 23.2 | Mean :11.73 | Mean : 26.6 | Mean : 25.8 | Mean : 18.0 | Mean :1.3e+01 | Mean : 29.2 | Mean : 35.6 | Mean : 22.6 | Mean : 32.8 | Mean : 15.47 | Mean : 22.8 | Mean : 34 | Mean :1.41 | Mean : 29.74 | Mean : 28.7 | Mean :1.8e+01 | Mean : 298 | Mean : 298 | Mean : 26.83 | Mean : 16.035 | Mean :0.677 | Mean :0.2128 | Mean : 1.42 | Mean : 10.2 | Mean :0.2166 | Mean : 1.3 | Mean :1.4e+06 | Mean :6.2e+12 | Mean :6.4e+19 | Mean :2.3e+16 | Mean : 0.53 | Mean : 0.073 | Mean :0.00262 | Mean :1.3e-01 | Mean :2.7e+09 | Mean :9.3e+19 | Mean :1.0e+23 | Mean :1.5e+16 | Mean :9.0e+15 | Mean :1.6e+18 | Mean :7.4e-01 | Mean :2.1e-01 | Mean : 46 | Mean :1.0e-01 | Mean : 0.084 | Mean :1.3e+00 | Mean : 3354 | Mean : 4.1e-02 | Mean :2.6e-01 | Mean :0.43148 | Mean :0.566 | Mean : 7.7 | Mean : 4.16 | Mean : 2.76 | Mean :7.1e+05 | Mean :1.1e+12 | Mean :9.6e+17 | Mean :1.9e+15 | Mean : 0.753 | Mean :1.5e-01 | Mean :8.1e-03 | Mean :6.1e-01 | Mean :9.4e+08 | Mean :5.6e+18 | Mean :8.3e+20 | Mean :1.2e+15 | Mean :7.7e+14 | Mean :2.3e+16 | Mean :2.3e+00 | Mean :1.6e+00 | Mean :3.8e+04 | Mean :5.4e-01 | Mean :4.8e-01 | Mean :1.2e+02 | Mean : 2004 | Mean : 4.2e-02 | Mean :2.6e-01 | Mean :0.43219 | Mean :0.568 | Mean : 7.4 | Mean : 3.97 | Mean : 2.62 | Mean : 37.0 | Mean : 23 | Mean : 16.33 | Mean : 25.7 | Mean : 13.83 | Mean : 31.3 | Mean : 28.4 | Mean : 22.1 | Mean : 13.608 | Mean : 33.9 | Mean : 41.6 | Mean : 24.79 | Mean : 37.4 | Mean : 16.85 | Mean : 25.8 | Mean : 38.8 | Mean :1.5 | Mean : 33 | Mean : 33 | Mean : 18.103 | Mean : 28.9 | Mean : 18.1 | Mean : 14.6 | Mean : 21.4 | Mean :10.99 | Mean : 24.3 | Mean : 23.05 | Mean : 16.6 | Mean : 11.866 | Mean : 26.4 | Mean : 32.2 | Mean : 20.21 | Mean : 29.4 | Mean : 14.4 | Mean : 20.7 | Mean : 30.1 | Mean :1.50 | Mean : 26 | Mean : 26.2 | Mean :1.6e+01 | Mean : 249 | Mean : 249 | Mean : 20.75 | Mean : 13.723 | Mean :0.731 | Mean :0.20179 | Mean : 1.42 | Mean : 10.2 | Mean :0.20337 | Mean : 1.4 | Mean :1.0e+06 | Mean :3.3e+12 | Mean :2.0e+19 | Mean : 1.1e+16 | Mean : 0.57 | Mean : 0.087 | Mean :0.00349 | Mean :3.7e-01 | Mean :2.0e+09 | Mean :4.3e+19 | Mean :6.4e+22 | Mean : 7.2e+15 | Mean :4.5e+15 | Mean :9.7e+17 | Mean :1.1e+00 | Mean :9.7e-01 | Mean :3.5e+02 | Mean :3.4e-01 | Mean :3.1e-01 | Mean :4.6e+00 | Mean : 2594 | Mean : 3.6e-02 | Mean :2.7e-01 | Mean :4.4e-01 | Mean :0.58 | Mean : 7.03 | Mean : 3.76 | Mean : 2.49 | Mean :5.9e+05 | Mean :7.6e+11 | Mean :5.7e+17 | Mean : 1.4e+15 | Mean : 0.771 | Mean :1.6e-01 | Mean :9.5e-03 | Mean :2.8e+00 | Mean :7.7e+08 | Mean :3.8e+18 | Mean :5.8e+20 | Mean : 8.9e+14 | Mean :5.7e+14 | Mean :1.7e+16 | Mean :3.8e+00 | Mean :1.6e+01 | Mean :3.0e+05 | Mean :3.0e+00 | Mean :3.1e+00 | Mean :5.0e+02 | Mean : 1715.4 | Mean : 3.4e-02 | Mean :2.7e-01 | Mean :4.4e-01 | Mean :0.5825 | Mean : 6.80 | Mean : 3.60 | Mean : 2.38 | Mean : 32.2 | Mean : 19.9 | Mean : 15.05 | Mean : 22.8 | Mean : 12.26 | Mean : 27 | Mean : 24.12 | Mean : 19.1 | Mean :1.2e+01 | Mean : 28.7 | Mean : 35.5 | Mean : 20.821 | Mean : 31.7 | Mean : 15.09 | Mean : 22.3 | Mean : 32.7 | Mean :1.66 | Mean : 27.72 | Mean : 28.5 | Mean :1.5e+01 | Mean : 26.6 | Mean : 16.21 | Mean : 14.0 | Mean : 19.9 | Mean :10.30 | Mean : 22.1 | Mean : 20.31 | Mean : 15.3 | Mean :1.1e+01 | Mean : 23.50 | Mean : 28.6 | Mean : 17.850 | Mean : 25.98 | Mean : 13.49 | Mean : 18.8 | Mean : 26.57 | Mean :1.65 | Mean : 23.1 | Mean : 24.0 | Mean :1.4e+01 | Mean :2.13 | Mean : 3.3e-11 | Mean :0.130 | Mean :0.0198 | Mean :-0.708 | Mean : 2.678 | |
| NA | 3rd Qu.: 17 | 3rd Qu.: 121 | 3rd Qu.: 18 | 3rd Qu.: 128 | 3rd Qu.: 835 | 3rd Qu.: 20.89 | 3rd Qu.:0.02965 | 3rd Qu.:0.1480 | 3rd Qu.:0 | 3rd Qu.: 1.58 | 3rd Qu.:0.2650 | 3rd Qu.: 155 | 3rd Qu.: 155 | 3rd Qu.: 36.66 | 3rd Qu.: 20.23 | 3rd Qu.:0.737 | 3rd Qu.:0.247 | 3rd Qu.: 1.58 | 3rd Qu.: 11.8 | 3rd Qu.:0.2498 | 3rd Qu.: 1.0 | 3rd Qu.:6.7e+05 | 3rd Qu.:9.3e+10 | 3rd Qu.:3.0e+15 | 3rd Qu.:7.1e+12 | 3rd Qu.: 0.61 | 3rd Qu.:0.070 | 3rd Qu.:0.00182 | 3rd Qu.:3.2e-02 | 3rd Qu.:1.6e+08 | 3rd Qu.:2.8e+15 | 3rd Qu.:1.2e+16 | 3rd Qu.:4.3e+12 | 3rd Qu.:1.8e+12 | 3rd Qu.:5.4e+13 | 3rd Qu.:5.9e-01 | 3rd Qu.:3.6e-02 | 3rd Qu.: 0 | 3rd Qu.:2.0e-02 | 3rd Qu.:9.6e-03 | 3rd Qu.:2.0e-01 | 3rd Qu.: 4583 | 3rd Qu.: 8.3e-01 | 3rd Qu.:0.36817 | 3rd Qu.:0.62528 | 3rd Qu.:0.748 | 3rd Qu.: 10.3 | 3rd Qu.: 5.4 | 3rd Qu.: 3.54 | 3rd Qu.:3.0e+05 | 3rd Qu.:1.8e+10 | 3rd Qu.:2.5e+14 | 3rd Qu.:1.5e+12 | 3rd Qu.: 0.940 | 3rd Qu.:0.17312 | 3rd Qu.:7.3e-03 | 3rd Qu.:1.2e-01 | 3rd Qu.:6.8e+07 | 3rd Qu.:5.1e+14 | 3rd Qu.:2.4e+15 | 3rd Qu.:1.0e+12 | 3rd Qu.:5.3e+11 | 3rd Qu.:1.1e+13 | 3rd Qu.:1.5e+00 | 3rd Qu.:2.2e-01 | 3rd Qu.:1.0e+00 | 3rd Qu.:8.3e-02 | 3rd Qu.:4.7e-02 | 3rd Qu.:1.0e+00 | 3rd Qu.: 2529 | 3rd Qu.: 9.0e-01 | 3rd Qu.:3.8e-01 | 3rd Qu.:0.63050 | 3rd Qu.:0.754 | 3rd Qu.: 10.0 | 3rd Qu.: 5.1 | 3rd Qu.: 3.30 | 3rd Qu.: 55.2 | 3rd Qu.: 33.1 | 3rd Qu.: 22.93 | 3rd Qu.: 38.2 | 3rd Qu.: 20.23 | 3rd Qu.: 46.6 | 3rd Qu.: 43.7 | 3rd Qu.: 31.7 | 3rd Qu.: 19.967 | 3rd Qu.: 49.5 | 3rd Qu.: 63.2 | 3rd Qu.: 36.5 | 3rd Qu.: 58 | 3rd Qu.: 25.26 | 3rd Qu.: 38.9 | 3rd Qu.: 58.7 | 3rd Qu.:1.56 | 3rd Qu.: 51.1 | 3rd Qu.: 49.4 | 3rd Qu.: 28.20 | 3rd Qu.: 40.9 | 3rd Qu.: 24.6 | 3rd Qu.: 19.73 | 3rd Qu.: 30.3 | 3rd Qu.:15.02 | 3rd Qu.: 34.4 | 3rd Qu.: 34.9 | 3rd Qu.: 22.7 | 3rd Qu.:1.8e+01 | 3rd Qu.: 36.0 | 3rd Qu.: 46.9 | 3rd Qu.: 28.5 | 3rd Qu.: 43.6 | 3rd Qu.: 20.29 | 3rd Qu.: 29.7 | 3rd Qu.: 43 | 3rd Qu.:1.55 | 3rd Qu.: 38.40 | 3rd Qu.: 37.5 | 3rd Qu.:2.4e+01 | 3rd Qu.: 106 | 3rd Qu.: 106 | 3rd Qu.: 27.44 | 3rd Qu.: 17.681 | 3rd Qu.:0.804 | 3rd Qu.:0.2358 | 3rd Qu.: 1.58 | 3rd Qu.: 11.8 | 3rd Qu.:0.2347 | 3rd Qu.: 1.0 | 3rd Qu.:4.3e+05 | 3rd Qu.:3.7e+10 | 3rd Qu.:7.5e+14 | 3rd Qu.:2.7e+12 | 3rd Qu.: 0.67 | 3rd Qu.: 0.080 | 3rd Qu.:0.00208 | 3rd Qu.:4.7e-02 | 3rd Qu.:8.9e+07 | 3rd Qu.:8.6e+14 | 3rd Qu.:4.1e+15 | 3rd Qu.:1.8e+12 | 3rd Qu.:8.3e+11 | 3rd Qu.:2.0e+13 | 3rd Qu.:7.5e-01 | 3rd Qu.:5.0e-02 | 3rd Qu.: 0 | 3rd Qu.:3.1e-02 | 3rd Qu.: 0.016 | 3rd Qu.:2.8e-01 | 3rd Qu.: 3430 | 3rd Qu.: 6.7e-01 | 3rd Qu.:4.0e-01 | 3rd Qu.:0.63990 | 3rd Qu.:0.762 | 3rd Qu.: 9.7 | 3rd Qu.: 4.94 | 3rd Qu.: 3.28 | 3rd Qu.:2.1e+05 | 3rd Qu.:9.2e+09 | 3rd Qu.:9.3e+13 | 3rd Qu.:7.5e+11 | 3rd Qu.: 0.962 | 3rd Qu.:1.7e-01 | 3rd Qu.:7.0e-03 | 3rd Qu.:1.4e-01 | 3rd Qu.:4.4e+07 | 3rd Qu.:2.0e+14 | 3rd Qu.:1.0e+15 | 3rd Qu.:5.2e+11 | 3rd Qu.:2.9e+11 | 3rd Qu.:5.0e+12 | 3rd Qu.:1.6e+00 | 3rd Qu.:2.3e-01 | 3rd Qu.:1.0e+00 | 3rd Qu.:1.0e-01 | 3rd Qu.:6.1e-02 | 3rd Qu.:1.0e+00 | 3rd Qu.: 2210 | 3rd Qu.: 7.0e-01 | 3rd Qu.:4.1e-01 | 3rd Qu.:0.64446 | 3rd Qu.:0.767 | 3rd Qu.: 9.4 | 3rd Qu.: 4.68 | 3rd Qu.: 3.07 | 3rd Qu.: 48.1 | 3rd Qu.: 29 | 3rd Qu.: 20.38 | 3rd Qu.: 33.5 | 3rd Qu.: 18.06 | 3rd Qu.: 40.6 | 3rd Qu.: 37.9 | 3rd Qu.: 27.9 | 3rd Qu.: 17.616 | 3rd Qu.: 42.6 | 3rd Qu.: 54.9 | 3rd Qu.: 31.34 | 3rd Qu.: 49.7 | 3rd Qu.: 22.40 | 3rd Qu.: 33.7 | 3rd Qu.: 50.5 | 3rd Qu.:1.7 | 3rd Qu.: 44 | 3rd Qu.: 43 | 3rd Qu.: 24.236 | 3rd Qu.: 37.5 | 3rd Qu.: 23.0 | 3rd Qu.: 18.1 | 3rd Qu.: 27.7 | 3rd Qu.:14.11 | 3rd Qu.: 31.6 | 3rd Qu.: 31.76 | 3rd Qu.: 21.2 | 3rd Qu.: 16.326 | 3rd Qu.: 33.0 | 3rd Qu.: 43.0 | 3rd Qu.: 26.23 | 3rd Qu.: 39.6 | 3rd Qu.: 18.7 | 3rd Qu.: 27.2 | 3rd Qu.: 39.3 | 3rd Qu.:1.69 | 3rd Qu.: 35 | 3rd Qu.: 34.1 | 3rd Qu.:2.2e+01 | 3rd Qu.: 71 | 3rd Qu.: 71 | 3rd Qu.: 20.67 | 3rd Qu.: 15.309 | 3rd Qu.:0.870 | 3rd Qu.:0.22478 | 3rd Qu.: 1.58 | 3rd Qu.: 11.8 | 3rd Qu.:0.21934 | 3rd Qu.: 1.0 | 3rd Qu.:2.6e+05 | 3rd Qu.:1.4e+10 | 3rd Qu.:1.8e+14 | 3rd Qu.: 9.7e+11 | 3rd Qu.: 0.71 | 3rd Qu.: 0.086 | 3rd Qu.:0.00222 | 3rd Qu.:5.7e-02 | 3rd Qu.:4.8e+07 | 3rd Qu.:2.3e+14 | 3rd Qu.:1.2e+15 | 3rd Qu.: 6.4e+11 | 3rd Qu.:3.1e+11 | 3rd Qu.:6.6e+12 | 3rd Qu.:8.5e-01 | 3rd Qu.:6.0e-02 | 3rd Qu.:0.0e+00 | 3rd Qu.:3.9e-02 | 3rd Qu.:2.1e-02 | 3rd Qu.:3.0e-01 | 3rd Qu.: 2584 | 3rd Qu.: 4.7e-01 | 3rd Qu.:4.3e-01 | 3rd Qu.:6.6e-01 | 3rd Qu.:0.78 | 3rd Qu.: 9.05 | 3rd Qu.: 4.48 | 3rd Qu.: 3.04 | 3rd Qu.:1.5e+05 | 3rd Qu.:4.5e+09 | 3rd Qu.:3.3e+13 | 3rd Qu.: 3.4e+11 | 3rd Qu.: 0.948 | 3rd Qu.:1.6e-01 | 3rd Qu.:6.3e-03 | 3rd Qu.:1.4e-01 | 3rd Qu.:2.7e+07 | 3rd Qu.:7.1e+13 | 3rd Qu.:3.9e+14 | 3rd Qu.: 2.4e+11 | 3rd Qu.:1.4e+11 | 3rd Qu.:2.1e+12 | 3rd Qu.:1.6e+00 | 3rd Qu.:2.0e-01 | 3rd Qu.:1.0e+00 | 3rd Qu.:1.0e-01 | 3rd Qu.:6.0e-02 | 3rd Qu.:1.0e+00 | 3rd Qu.: 1913.7 | 3rd Qu.: 4.9e-01 | 3rd Qu.:4.4e-01 | 3rd Qu.:6.6e-01 | 3rd Qu.:0.7801 | 3rd Qu.: 8.81 | 3rd Qu.: 4.25 | 3rd Qu.: 2.85 | 3rd Qu.: 41.3 | 3rd Qu.: 24.8 | 3rd Qu.: 17.66 | 3rd Qu.: 28.8 | 3rd Qu.: 15.90 | 3rd Qu.: 35 | 3rd Qu.: 31.94 | 3rd Qu.: 24.3 | 3rd Qu.:1.5e+01 | 3rd Qu.: 36.4 | 3rd Qu.: 46.9 | 3rd Qu.: 26.736 | 3rd Qu.: 42.1 | 3rd Qu.: 19.47 | 3rd Qu.: 28.9 | 3rd Qu.: 43.1 | 3rd Qu.:1.88 | 3rd Qu.: 36.91 | 3rd Qu.: 36.5 | 3rd Qu.:2.0e+01 | 3rd Qu.: 33.8 | 3rd Qu.: 21.37 | 3rd Qu.: 16.2 | 3rd Qu.: 24.8 | 3rd Qu.:13.03 | 3rd Qu.: 28.7 | 3rd Qu.: 28.47 | 3rd Qu.: 19.5 | 3rd Qu.:1.4e+01 | 3rd Qu.: 30.10 | 3rd Qu.: 38.9 | 3rd Qu.: 24.036 | 3rd Qu.: 35.62 | 3rd Qu.: 16.97 | 3rd Qu.: 24.5 | 3rd Qu.: 35.61 | 3rd Qu.:1.88 | 3rd Qu.: 31.3 | 3rd Qu.: 30.5 | 3rd Qu.:1.9e+01 | 3rd Qu.:2.40 | 3rd Qu.: 5.1e-11 | 3rd Qu.:0.161 | 3rd Qu.:0.0258 | 3rd Qu.:-0.508 | 3rd Qu.: 3.175 | |
| NA | Max. :106 | Max. :1223 | Max. :126 | Max. :1223 | Max. :90953 | Max. :442.44 | Max. :0.37088 | Max. :1.9596 | Max. :0 | Max. :43.44 | Max. :4.0352 | Max. :114577 | Max. :114577 | Max. :2427.94 | Max. :441.14 | Max. :8.597 | Max. :7.483 | Max. :43.44 | Max. :173.3 | Max. :9.5676 | Max. :28.0 | Max. :2.3e+09 | Max. :4.0e+17 | Max. :2.9e+25 | Max. :4.6e+21 | Max. :33.57 | Max. :6.011 | Max. :0.41105 | Max. :1.6e+02 | Max. :1.6e+14 | Max. :2.6e+25 | Max. :2.7e+28 | Max. :2.8e+21 | Max. :1.5e+21 | Max. :3.7e+23 | Max. :2.0e+03 | Max. :1.9e+02 | Max. :3892018 | Max. :1.6e+02 | Max. :1.8e+02 | Max. :6.6e+04 | Max. :303493 | Max. : 7.0e+01 | Max. :0.99422 | Max. :1.00000 | Max. :1.000 | Max. :202.8 | Max. :34.5 | Max. :19.93 | Max. :3.7e+08 | Max. :8.7e+15 | Max. :4.2e+22 | Max. :2.0e+20 | Max. :186.777 | Max. :9.53689 | Max. :1.8e+00 | Max. :1.3e+03 | Max. :1.3e+13 | Max. :7.8e+23 | Max. :1.6e+26 | Max. :1.1e+20 | Max. :4.5e+19 | Max. :2.3e+21 | Max. :6.1e+04 | Max. :2.2e+03 | Max. :3.7e+09 | Max. :1.3e+03 | Max. :1.3e+03 | Max. :1.1e+07 | Max. :55142 | Max. : 9.0e+01 | Max. :1.0e+00 | Max. :1.00000 | Max. :1.000 | Max. :202.5 | Max. :32.8 | Max. :19.38 | Max. :558.7 | Max. :269.2 | Max. :366.99 | Max. :446.1 | Max. :208.13 | Max. :455.1 | Max. :476.2 | Max. :297.3 | Max. :299.013 | Max. :420.8 | Max. :608.4 | Max. :326.5 | Max. :562 | Max. :315.57 | Max. :407.5 | Max. :534.5 | Max. :2.24 | Max. :465.6 | Max. :530.3 | Max. :313.09 | Max. :204.7 | Max. :114.7 | Max. :121.89 | Max. :155.7 | Max. :88.54 | Max. :171.2 | Max. :165.8 | Max. :120.9 | Max. :1.2e+02 | Max. :176.3 | Max. :260.1 | Max. :135.3 | Max. :228.2 | Max. :118.23 | Max. :156.8 | Max. :228 | Max. :2.25 | Max. :181.06 | Max. :186.7 | Max. :1.2e+02 | Max. :69202 | Max. :69202 | Max. :1996.25 | Max. :395.695 | Max. :8.857 | Max. :7.7455 | Max. :43.44 | Max. :173.3 | Max. :9.7427 | Max. :24.0 | Max. :1.8e+09 | Max. :1.4e+17 | Max. :5.9e+24 | Max. :1.9e+21 | Max. :38.43 | Max. :11.751 | Max. :1.23161 | Max. :5.5e+02 | Max. :1.3e+14 | Max. :8.0e+24 | Max. :1.7e+28 | Max. :9.6e+20 | Max. :4.4e+20 | Max. :2.4e+23 | Max. :2.6e+03 | Max. :1.0e+03 | Max. :6717223 | Max. :6.1e+02 | Max. :640.948 | Max. :1.0e+05 | Max. :249531 | Max. : 6.8e+01 | Max. :9.9e-01 | Max. :1.00000 | Max. :1.000 | Max. :202.4 | Max. :32.06 | Max. :19.06 | Max. :3.3e+08 | Max. :6.8e+15 | Max. :2.7e+22 | Max. :1.5e+20 | Max. :205.735 | Max. :1.4e+01 | Max. :3.1e+00 | Max. :4.7e+03 | Max. :1.1e+13 | Max. :6.2e+23 | Max. :1.2e+26 | Max. :8.4e+19 | Max. :3.8e+19 | Max. :1.7e+21 | Max. :7.4e+04 | Max. :3.0e+04 | Max. :5.5e+09 | Max. :4.7e+03 | Max. :4.7e+03 | Max. :1.5e+07 | Max. :49462 | Max. : 1.0e+02 | Max. :1.0e+00 | Max. :1.00000 | Max. :1.000 | Max. :202.2 | Max. :30.77 | Max. :18.69 | Max. :470.3 | Max. :244 | Max. :291.56 | Max. :371.0 | Max. :191.76 | Max. :403.3 | Max. :371.7 | Max. :260.7 | Max. :263.618 | Max. :346.4 | Max. :483.6 | Max. :284.60 | Max. :451.6 | Max. :295.23 | Max. :368.1 | Max. :422.5 | Max. :3.2 | Max. :375 | Max. :447 | Max. :275.172 | Max. :195.0 | Max. :108.7 | Max. :111.8 | Max. :147.5 | Max. :86.32 | Max. :163.5 | Max. :158.59 | Max. :117.4 | Max. :117.454 | Max. :170.9 | Max. :252.0 | Max. :128.13 | Max. :218.4 | Max. :112.8 | Max. :147.4 | Max. :221.7 | Max. :3.25 | Max. :175 | Max. :182.2 | Max. :1.2e+02 | Max. :45564 | Max. :45564 | Max. :1632.54 | Max. :351.187 | Max. :8.973 | Max. :7.95879 | Max. :43.44 | Max. :173.3 | Max. :9.94605 | Max. :26.0 | Max. :1.5e+09 | Max. :5.9e+16 | Max. :2.0e+24 | Max. : 1.2e+21 | Max. :68.88 | Max. :21.693 | Max. :6.41781 | Max. :3.4e+03 | Max. :1.1e+14 | Max. :5.3e+24 | Max. :1.1e+28 | Max. : 6.5e+20 | Max. :2.6e+20 | Max. :1.6e+23 | Max. :8.4e+03 | Max. :4.8e+04 | Max. :7.0e+07 | Max. :3.4e+03 | Max. :3.4e+03 | Max. :5.8e+05 | Max. :204067 | Max. : 1.1e+02 | Max. :1.0e+00 | Max. :1.0e+00 | Max. :1.00 | Max. :201.81 | Max. :29.65 | Max. :18.22 | Max. :3.0e+08 | Max. :5.2e+15 | Max. :1.7e+22 | Max. : 1.2e+20 | Max. :382.977 | Max. :1.2e+02 | Max. :1.1e+02 | Max. :2.0e+05 | Max. :9.4e+12 | Max. :4.8e+23 | Max. :8.8e+25 | Max. : 6.7e+19 | Max. :3.2e+19 | Max. :1.2e+21 | Max. :2.6e+05 | Max. :2.2e+06 | Max. :6.7e+10 | Max. :2.6e+05 | Max. :3.1e+05 | Max. :9.9e+07 | Max. :43898.3 | Max. : 1.2e+02 | Max. :9.9e-01 | Max. :1.0e+00 | Max. :0.9999 | Max. :201.71 | Max. :28.75 | Max. :17.68 | Max. :414.4 | Max. :220.7 | Max. :228.84 | Max. :319.7 | Max. :195.16 | Max. :345 | Max. :322.34 | Max. :262.0 | Max. :1.9e+02 | Max. :315.9 | Max. :441.0 | Max. :256.750 | Max. :402.7 | Max. :241.83 | Max. :300.4 | Max. :379.8 | Max. :4.57 | Max. :345.04 | Max. :377.5 | Max. :2.1e+02 | Max. :189.1 | Max. :102.37 | Max. :107.1 | Max. :141.5 | Max. :83.38 | Max. :156.1 | Max. :153.30 | Max. :113.0 | Max. :1.2e+02 | Max. :165.28 | Max. :243.0 | Max. :120.557 | Max. :208.21 | Max. :105.93 | Max. :136.5 | Max. :214.21 | Max. :4.58 | Max. :168.9 | Max. :176.8 | Max. :1.2e+02 | Max. :7.60 | Max. : 2.6e-07 | Max. :0.797 | Max. :0.6360 | Max. :-0.043 | Max. :43.352 |
Poniższy kod ogranicza liczbę wierszy, pozostawiając tylko 50 najczęściej występujących wartości atrybutu res_name.
top_50 <- data_final %>% group_by(res_name) %>%
summarize(ilosc=n()) %>% arrange(desc(ilosc)) %>% head(50)
data_final_50 <- data_final %>% filter(res_name %in% top_50[['res_name']])
Poniżej przedstawiono korelację pomiędzy niektórymi zmiennymi.
cor_grouped <- data_final_50 %>% select(local_res_atom_non_h_count:local_skewness, -local_min)
cor_data <- melt(cor(cor_grouped))
ggplot(cor_data, aes(x = Var1, y = Var2, fill = value)) + geom_tile() + theme(axis.text.x = element_text(angle = 90, hjust = 1))
knitr::kable(top_50, align = 'l') %>%
kable_styling("striped", full_width = FALSE) %>%
column_spec(1, width = "2.5cm")
| res_name | ilosc |
|---|---|
| SO4 | 28354 |
| GOL | 19163 |
| EDO | 14530 |
| CL | 11443 |
| NAG | 11432 |
| CA | 10528 |
| ZN | 9989 |
| MG | 6957 |
| HEM | 5305 |
| PO4 | 5287 |
| ACT | 3769 |
| IOD | 3374 |
| DMS | 3364 |
| NAD | 2556 |
| K | 2317 |
| FAD | 2248 |
| PEG | 2221 |
| MN | 2075 |
| ADP | 1822 |
| NAP | 1720 |
| CD | 1696 |
| MLY | 1676 |
| UNX | 1479 |
| MPD | 1380 |
| FMT | 1328 |
| MES | 1326 |
| PG4 | 1325 |
| CU | 1140 |
| MAN | 1106 |
| BR | 1101 |
| ATP | 1056 |
| FMN | 1050 |
| COA | 1049 |
| 1PE | 1020 |
| EPE | 965 |
| CLA | 939 |
| NDP | 912 |
| NI | 898 |
| NO3 | 880 |
| SF4 | 863 |
| ACY | 813 |
| TRS | 805 |
| SAH | 801 |
| GDP | 798 |
| PGE | 760 |
| PLP | 751 |
| HEC | 747 |
| FE | 734 |
| CIT | 719 |
| FE2 | 694 |
plot_atom <- ggplot(data_final_50, aes(local_res_atom_non_h_count, fill = res_name)) + geom_histogram()
ggplotly(plot_atom)
plot_elect <- ggplot(data_final_50, aes(local_res_atom_non_h_electron_sum, fill = res_name)) + geom_histogram()
ggplotly(plot_elect)
Tabela w tej sekcji przedstawia 10 klas z największą niezgodnością liczby atomów.
niezg_atom <- data_final_50 %>%
select(res_name, local_res_atom_non_h_count, dict_atom_non_h_count) %>%
mutate(Roznica_atomow = dict_atom_non_h_count - local_res_atom_non_h_count) %>%
group_by(res_name) %>%
summarize(Niezgodnosc_atomow = sum(Roznica_atomow)) %>%
arrange(desc(Niezgodnosc_atomow)) %>% head(10)
knitr::kable(niezg_atom) %>%
kable_styling("striped", full_width = FALSE) %>%
column_spec(1, width = "2.5cm")
| res_name | Niezgodnosc_atomow |
|---|---|
| NAG | 11195 |
| CLA | 3052 |
| 1PE | 2749 |
| MLY | 2343 |
| NAP | 2182 |
| NAD | 1833 |
| COA | 1593 |
| PG4 | 1239 |
| MAN | 986 |
| NDP | 763 |
Tabela w tej sekcji przedstawia 10 klas z największą niezgodnością liczby elektronów.
niezg_elect <- data_final_50 %>%
select(res_name, local_res_atom_non_h_electron_sum, dict_atom_non_h_electron_sum) %>%
mutate(Roznica_elektronow = dict_atom_non_h_electron_sum - local_res_atom_non_h_electron_sum) %>%
group_by(res_name) %>%
summarize(Niezgodnosc_elektronow = sum(Roznica_elektronow)) %>%
arrange(desc(Niezgodnosc_elektronow)) %>% head(10)
knitr::kable(niezg_elect) %>%
kable_styling("striped", full_width = FALSE) %>%
column_spec(1, width = "2.5cm")
| res_name | Niezgodnosc_elektronow |
|---|---|
| NAG | 89528 |
| 1PE | 18734 |
| CLA | 18586 |
| MLY | 17441 |
| NAP | 14817 |
| NAD | 12302 |
| COA | 11817 |
| PG4 | 8372 |
| MAN | 7888 |
| PLP | 5232 |
Poniższe wykresy prezentują rozkład wartości kolumn ‘part_01…’ z podziałem na klasy res_name.
data_part <- data_final_50 %>% select(res_name,part_01_shape_segments_count:part_01_density_Z_4_0)
data_part_01 <- data_part %>% select(-res_name)
names_list <- as.list(colnames(data_part_01))
plot.fn.with.aes <- function(y.axis, x.axis) {
ggplot(data_part,
aes_string(x = x.axis,
y = y.axis,
color = x.axis)) +
geom_point() + theme(axis.text.x = element_blank()) +
stat_summary(fun.y=mean, colour="black", geom="point",
shape=4, size=2, show.legend = FALSE) +
stat_summary(fun.y=mean, colour="black", geom="text", show.legend = FALSE,
hjust=-0.2, size=2.6, angle = 90, aes( label=round(..y.., digits=1)))
}
lapply(names_list, plot.fn.with.aes, x.axis = "res_name")
Przeprowadzenie regresji oraz wyliczenie miar R^2 i RMSE dla przewidywania liczby atomów:
idx <- createDataPartition(y = data_final_50$local_res_atom_non_h_count, p = .6, list = FALSE)
training <- data_final_50[idx, ]
testing <- data_final_50[-idx, ]
ctrl <- trainControl(method = "repeatedcv", number = 2,repeats = 5)
lm <- train(local_res_atom_non_h_count ~ .,
data = training,
method = "lm",
metric = "RMSE",
trControl = ctrl)
lmp<-predict(lm, newdata=testing)
postResample(lmp,testing$local_res_atom_non_h_count)
## RMSE Rsquared MAE
## 0.09388563 0.99994728 0.01515412
Przeprowadzenie regresji oraz wyliczenie miar R^2 i RMSE dla przewidywania liczby elektronów:
idx <- createDataPartition(y = data_final_50$local_res_atom_non_h_electron_sum, p = .6, list = FALSE)
training <- data_final_50[idx, ]
testing <- data_final_50[-idx, ]
ctrl <- trainControl(method = "repeatedcv", number = 2,repeats = 5)
lm <- train(local_res_atom_non_h_electron_sum ~ .,
data = training,
method = "lm",
metric = "RMSE",
trControl = ctrl)
lmp<-predict(lm, newdata=testing)
postResample(lmp,testing$local_res_atom_non_h_electron_sum)
## RMSE Rsquared MAE
## 1.6640206 0.9996398 0.1031926
Tworzenie klasyfikatora przewidującego wartość atrybutu res_name:
idx <- createDataPartition(data_final_50$res_name, p = .6, list = FALSE)
training <- data_final_50[idx,]
testing <- data_final_50[-idx,]
ctrl <- trainControl(method="repeatedcv", number=2, repeats = 5)
classifier <- train(as.factor(res_name) ~ .,
data = training,
method = "rf",
trControl = ctrl,
ntree = 4)
predictions <- predict(classifier, newdata = testing)
results <- confusionMatrix(data = predictions,
factor(testing[,1]))
knitr::kable(results$overall)
| x | |
|---|---|
| Accuracy | 0.9641502 |
| Kappa | 0.9616800 |
| AccuracyLower | 0.9627634 |
| AccuracyUpper | 0.9654993 |
| AccuracyNull | 0.1581994 |
| AccuracyPValue | 0.0000000 |
| McnemarPValue | NaN |